6-bromo-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

C10H11BrN2O — CID 115098413

IUPAC6-bromo-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCN1CCC(=O)Nc2c(Br)cccc21
InChIInChI=1S/C10H11BrN2O/c1-13-6-5-9(14)12-10-7(11)3-2-4-8(10)13/h2-4H,5-6H2,1H3,(H,12,14)
InChIKeyOHULKJBAQAYUFT-UHFFFAOYSA-N
MW255.11 g/mol
LogP2.23
Rot. Bonds

About 6-bromo-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

6-bromo-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 115098413) has the molecular formula C10H11BrN2O and a molecular weight of 255.11 g/mol. Its IUPAC name is 6-bromo-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name6-bromo-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID115098413
Molecular FormulaC10H11BrN2O
Molecular Weight255.11 g/mol
Exact Mass254.01
IUPAC Name6-bromo-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCN1CCC(=O)Nc2c(Br)cccc21
InChIInChI=1S/C10H11BrN2O/c1-13-6-5-9(14)12-10-7(11)3-2-4-8(10)13/h2-4H,5-6H2,1H3,(H,12,14)
InChIKeyOHULKJBAQAYUFT-UHFFFAOYSA-N
XLogP2.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 6-bromo-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 115098413) is 6-bromo-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 6-bromo-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 6-bromo-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is CN1CCC(=O)Nc2c(Br)cccc21.
What is the InChIKey of 6-bromo-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is OHULKJBAQAYUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O/c1-13-6-5-9(14)12-10-7(11)3-2-4-8(10)13/h2-4H,5-6H2,1H3,(H,12,14).
What are the key properties of 6-bromo-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
6-bromo-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 255.11 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 115098413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).